(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride

C9H18ClNO4 — CID 172827450

IUPAC(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride
SMILESC=CC(=O)OOCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO4.ClH/c1-5-9(12)14-13-7-8(11)6-10(2,3)4;/h5,8,11H,1,6-7H2,2-4H3;1H/q+1;/p-1
InChIKeyVBIKGLXNCAWTFJ-UHFFFAOYSA-M
MW239.70 g/mol
LogP-3.28
Rot. Bonds6

About (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride

(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride (PubChem CID 172827450) has the molecular formula C9H18ClNO4 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride
PubChem CID172827450
Molecular FormulaC9H18ClNO4
Molecular Weight239.70 g/mol
Exact Mass239.09
IUPAC Name(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride
SMILESC=CC(=O)OOCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO4.ClH/c1-5-9(12)14-13-7-8(11)6-10(2,3)4;/h5,8,11H,1,6-7H2,2-4H3;1H/q+1;/p-1
InChIKeyVBIKGLXNCAWTFJ-UHFFFAOYSA-M
XLogP-3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 5-3.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride?
The IUPAC name of (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride (CID 172827450) is (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride?
The canonical SMILES for (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride is C=CC(=O)OOCC(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride?
The InChIKey is VBIKGLXNCAWTFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO4.ClH/c1-5-9(12)14-13-7-8(11)6-10(2,3)4;/h5,8,11H,1,6-7H2,2-4H3;1H/q+1;/p-1.
What are the key properties of (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride?
(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride has a molecular weight of 239.70 g/mol, XLogP of -3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride is sourced from PubChem (CID 172827450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).